Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …

Solvents are crucial components in specialty chemical and pharmaceutical industries and in
electrochemical and photoelectrochemical processes, and are increasingly being used in …

The anion exchange membrane water electrolysis is widely regarded as the next‐
generation technology for producing green hydrogen. The OH− conductivity of the anion …

We propose an approach that can accurately predict the heat conductivity of liquid water. On
the one hand, we develop an accurate machine-learned potential based on the …

This study investigates the impact of atomic defects, such as oxygen vacancies and Ce3+
ions, on cerium oxide (ceria) surfaces during chemical mechanical polishing (CMP) for silica …

New materials for electrochemical energy storage and conversion are the key to the
electrification and sustainable development of our modern societies. Molecular modelling …

The ReaxFF protein reactive force field (protein-2013) has been successfully employed to
simulate the biomolecules and membrane fuel cells, but it inaccurately describes the weak …

Combustion devices such as rocket engines, gas turbines and HCCI engines frequently
operate at a pressure higher than the critical pressure of the fuel or the oxidizer. This …